✍ Scribed by P. Pyykkö; J.P. Desclaux
No coin nor oath required. For personal study only.
Relativistic and non-relativistic tiartree-Pock ulculations including rrp and (RI-1) d orbitals in the valence MO's are r&l ported for the tetrahedral model systems TiH4,ZrH4, HfH4 and (104)H4. About 50% p and 50% d character is found, making the relativistic effects on the bond lengths and strengths one order of magnitude smdllcr than for the groups lb, IlIb or IVb. This probably explains the close chemical similarity between Zr and Hf. The Ti-l-1 bond length agrees with experiment. Inverted spin-orbit splitting is found for TiH+
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This "relativistic contraction" is here found to be 0.64, where part of this work was done. 2.3 and 5.6 per cent for GeH,, SnH4 and P'oH4, respectively. This effect can be interpreted by the known fact that the s and p1j2 shells shrink [I, 161 due to re-References lativity. Orthogonality constraints
Ab initio self-consistent field molecular orbital calculations in an cxtendcd gauuian basis set plus conliguration intcraction calculations have been performed on the rectangular approach of two hydrogen molcculcs with fotcd bond lcrrgths lo form square 114. Results for the ground and two low-lying
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